10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium

C14H21F2N2+ — CID 163435416

About 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium

10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium (PubChem CID 163435416) has the molecular formula C14H21F2N2+ and a molecular weight of 255.33 g/mol. Its IUPAC name is 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium.

Molecular Properties

• Compound Name: 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium
• PubChem CID: 163435416
• Molecular Formula: C14H21F2N2+
• Molecular Weight: 255.33 g/mol
• Exact Mass: 255.17
• IUPAC Name: 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium
• SMILES: CC=C1C=CC(C(F)F)=C2C(CC)C[NH2+]CCN12
• InChI: InChI=1S/C14H20F2N2/c1-3-10-9-17-7-8-18-11(4-2)5-6-12(13(10)18)14(15)16/h4-6,10,14,17H,3,7-9H2,1-2H3/p+1
• InChIKey: AUBBYISXZNZZQZ-UHFFFAOYSA-O
• XLogP: 1.88
• TPSA: 19.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.33
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium?

The IUPAC name of 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium (CID 163435416) is 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium.

What is the SMILES notation for 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium?

The canonical SMILES for 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium is CC=C1C=CC(C(F)F)=C2C(CC)C[NH2+]CCN12.

What is the InChIKey of 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium?

The InChIKey is AUBBYISXZNZZQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20F2N2/c1-3-10-9-17-7-8-18-11(4-2)5-6-12(13(10)18)14(15)16/h4-6,10,14,17H,3,7-9H2,1-2H3/p+1.

What are the key properties of 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium?

10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium has a molecular weight of 255.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium is sourced from PubChem (CID 163435416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).